2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid

C11H15N3O3 — CID 82821483

IUPAC2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
SMILESCc1nccc(CNC(=O)C(C)(C)C(=O)O)n1
InChIInChI=1S/C11H15N3O3/c1-7-12-5-4-8(14-7)6-13-9(15)11(2,3)10(16)17/h4-5H,6H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyNCQLBZGHEAXPKH-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.51
Rot. Bonds4

About 2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid

2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid (PubChem CID 82821483) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
PubChem CID82821483
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
SMILESCc1nccc(CNC(=O)C(C)(C)C(=O)O)n1
InChIInChI=1S/C11H15N3O3/c1-7-12-5-4-8(14-7)6-13-9(15)11(2,3)10(16)17/h4-5H,6H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyNCQLBZGHEAXPKH-UHFFFAOYSA-N
XLogP0.51
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-2,2,3-trimethyl-N-[(2-methylpyrimidin-4-yl)methyl]butanamide
CID 65269676
2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid
CID 103497934
2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobut-2-enoic acid
CID 76993148
2-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
CID 114897739
2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid
CID 82820653
1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 47328249
3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide
CID 61016398
N-[(2-methylpyrimidin-4-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 61016997
2-methyl-3-(methylamino)-N-[(2-methylpyrimidin-4-yl)methyl]propanamide
CID 79202738
3-[(2-methylpyrimidin-4-yl)methylamino]pyrazine-2-carboxylic acid
CID 62711849
5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 115423761
(2S)-2-amino-N-[(2-methylpyrimidin-4-yl)methyl]-2-phenylacetamide
CID 93444407

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid (CID 82821483) is 2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid is Cc1nccc(CNC(=O)C(C)(C)C(=O)O)n1.
What is the InChIKey of 2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid?
The InChIKey is NCQLBZGHEAXPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-7-12-5-4-8(14-7)6-13-9(15)11(2,3)10(16)17/h4-5H,6H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid?
2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 82821483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).